(GROMACS+)CP2K QM/MM Best Practice Guide

Overview:

  • QM/MM overview

System preparation:

  • System preparation
  • Selecting QM atoms

Input preparation:

  • CP2K MM setup
  • QM treatment
  • CP2K QM/MM parameterisation
  • GROMACS/CP2K interface QM/MM parameterisation

Running:

  • Building CP2K
  • Running QM/MM simulations
  • Understanding the CP2K output
  • CP2K Troubleshooting
(GROMACS+)CP2K QM/MM Best Practice Guide
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